Project name: 3bb28682530e188

Status: done

Started: 2025-05-16 18:01:15
Chain sequence(s) A: MRSGAGAPPHRQARRRPDPQRQETVVINDYILALLSAPPADAMEFADGQPALWMDNLRKWLDRAAELDHSFRFDAPVPDQDNRRLRLTTRLPLVSTTDFVFHTSAGFDGPGPSWTGPADCDLVVHFLCMTDRPAAPQSPPREDPCTPWAGREGLLVVEPRWAAAVLMAHEAPLFWGASAREESKSLLDSLR
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3bb28682530e188/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)
Show buried residues
Minimal score value
-3.9766
Maximal score value
1.6619
Average score
-1.0159
Total score value
-194.0439
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.0648
2 R A -1.5542
3 S A -1.1088
4 G A -1.0157
5 A A -0.6718
6 G A -0.6524
7 A A -0.5169
8 P A -0.9387
9 P A -1.5361
10 H A -2.3775
11 R A -3.2414
12 Q A -3.1330
13 A A -2.8527
14 R A -3.8193
15 R A -3.9766
16 R A -3.6158
17 P A -3.1011
18 D A -3.3488
19 P A -2.9781
20 Q A -3.2399
21 R A -3.7129
22 Q A -2.7399
23 E A -2.8093
24 T A -1.9373
25 V A -0.3157
26 V A -0.0963
27 I A 0.1586
28 N A -0.4762
29 D A -0.6973
30 Y A 0.3310
31 I A 0.0000
32 L A 0.2308
33 A A 0.4364
34 L A 0.0000
35 L A 0.0000
36 S A 0.6790
37 A A -0.0861
38 P A -0.4683
39 P A -0.9178
40 A A -1.7061
41 D A -2.2036
42 A A 0.0000
43 M A -1.0443
44 E A -2.0835
45 F A 0.0000
46 A A -1.3356
47 D A -2.2826
48 G A -1.5166
49 Q A -1.3761
50 P A -1.2878
51 A A -1.0555
52 L A -0.1365
53 W A 0.0000
54 M A 0.0000
55 D A -2.0981
56 N A 0.0000
57 L A 0.0000
58 R A -2.3100
59 K A -3.3524
60 W A 0.0000
61 L A 0.0000
62 D A -3.4891
63 R A -2.8066
64 A A 0.0000
65 A A -2.1530
66 E A -2.4115
67 L A 0.0710
68 D A 0.0000
69 H A -1.3707
70 S A -0.9308
71 F A 0.0000
72 R A -2.0778
73 F A -1.0592
74 D A -1.0158
75 A A -0.3203
76 P A 0.4150
77 V A 0.8844
78 P A -1.0228
79 D A -1.9984
80 Q A -2.5504
81 D A -3.2056
82 N A -2.5944
83 R A -2.4245
84 R A -2.4283
85 L A 0.0000
86 R A -0.3881
87 L A 0.0000
88 T A -0.1736
89 T A 0.0000
90 R A -0.8242
91 L A 0.0873
92 P A 0.2366
93 L A 0.8894
94 V A 1.3584
95 S A 0.0000
96 T A -0.4889
97 T A 0.0000
98 D A 0.0000
99 F A 0.0000
100 V A -0.7723
101 F A 0.0000
102 H A -0.6136
103 T A -0.6023
104 S A -0.9757
105 A A -0.4353
106 G A -0.8358
107 F A -0.9068
108 D A -1.9140
109 G A -1.1231
110 P A -0.8602
111 G A -0.8290
112 P A -0.5327
113 S A -0.5155
114 W A 0.0000
115 T A -0.8047
116 G A -0.8131
117 P A -1.0033
118 A A -1.0991
119 D A -2.0590
120 C A -1.4488
121 D A -1.6952
122 L A 0.0000
123 V A 0.0000
124 V A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.0000
128 C A 0.0000
129 M A 0.0000
130 T A -1.9177
131 D A -2.8025
132 R A -3.0468
133 P A -1.6696
134 A A -0.9537
135 A A -0.7600
136 P A -0.9289
137 Q A -1.4995
138 S A -1.3410
139 P A -1.5049
140 P A -2.2545
141 R A -3.4455
142 E A -3.5426
143 D A -2.9570
144 P A -1.4527
145 C A -0.0196
146 T A 0.0593
147 P A 0.2403
148 W A 0.8074
149 A A -0.5200
150 G A -1.2761
151 R A -2.7614
152 E A -2.9959
153 G A -1.7316
154 L A 0.0000
155 L A 0.0000
156 V A 0.3591
157 V A 0.2079
158 E A -1.0050
159 P A 0.0000
160 R A -2.3445
161 W A -0.3412
162 A A 0.0000
163 A A 0.0000
164 A A 0.0000
165 V A 0.0000
166 L A 0.0000
167 M A -0.8195
168 A A -1.3606
169 H A -1.7856
170 E A -2.1786
171 A A -1.0612
172 P A 0.0000
173 L A 0.9812
174 F A 1.4707
175 W A 1.6619
176 G A 0.6530
177 A A 0.0464
178 S A -1.0520
179 A A -1.6071
180 R A -3.2891
181 E A -3.9192
182 E A -3.8750
183 S A -2.5203
184 K A -2.4613
185 S A -0.6279
186 L A 1.3354
187 L A 1.1693
188 D A -1.0131
189 S A -0.1982
190 L A 0.6012
191 R A -1.3407
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4836 4.5593 View CSV PDB
4.5 -0.591 4.5593 View CSV PDB
5.0 -0.7198 4.5593 View CSV PDB
5.5 -0.8524 4.5593 View CSV PDB
6.0 -0.9747 4.5593 View CSV PDB
6.5 -1.0792 4.5593 View CSV PDB
7.0 -1.1663 4.5593 View CSV PDB
7.5 -1.2413 4.5593 View CSV PDB
8.0 -1.3067 4.5593 View CSV PDB
8.5 -1.3599 4.5593 View CSV PDB
9.0 -1.3948 4.5593 View CSV PDB